N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 343990
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(nnc1)CNC(=O)c1cnc(nc1)NC(C)C)C1CCCCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)22-17-19-8-13(9-20-17)16(25)18-10-15-23-21-11-24(15)14-6-4-3-5-7-14/h8-9,11-12,14H,3-7,10H2,1-2H3,(H,18,25)(H,19,20,22)
• InChIKey: GCKRPEIPCRIQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7904685
• LogD (pH = 7.4): 0.7906607
• Log P: 0.7906634
• Molar Refractivity: 99.0261 cm^3
• Polarizability: 35.683727 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.08
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6